4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine

C11H8BrClFN3S — CID 142732390

IUPAC4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine
SMILESCC(Br)c1nc(Cl)nc(Sc2ccccn2)c1F
InChIInChI=1S/C11H8BrClFN3S/c1-6(12)9-8(14)10(17-11(13)16-9)18-7-4-2-3-5-15-7/h2-6H,1H3
InChIKeyLASFZYULQWPGKK-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.27
Rot. Bonds3

About 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine

4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine (PubChem CID 142732390) has the molecular formula C11H8BrClFN3S and a molecular weight of 348.63 g/mol. Its IUPAC name is 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine
PubChem CID142732390
Molecular FormulaC11H8BrClFN3S
Molecular Weight348.63 g/mol
Exact Mass346.93
IUPAC Name4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine
SMILESCC(Br)c1nc(Cl)nc(Sc2ccccn2)c1F
InChIInChI=1S/C11H8BrClFN3S/c1-6(12)9-8(14)10(17-11(13)16-9)18-7-4-2-3-5-15-7/h2-6H,1H3
InChIKeyLASFZYULQWPGKK-UHFFFAOYSA-N
XLogP4.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine?
The IUPAC name of 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine (CID 142732390) is 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine.
What is the SMILES notation for 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine?
The canonical SMILES for 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine is CC(Br)c1nc(Cl)nc(Sc2ccccn2)c1F.
What is the InChIKey of 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine?
The InChIKey is LASFZYULQWPGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN3S/c1-6(12)9-8(14)10(17-11(13)16-9)18-7-4-2-3-5-15-7/h2-6H,1H3.
What are the key properties of 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine?
4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine has a molecular weight of 348.63 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-2-chloro-5-fluoro-6-pyridin-2-ylsulfanylpyrimidine is sourced from PubChem (CID 142732390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).